[(2R,4E,6E,10S,11S,12E,18E)-11-hydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate

C33H48N2O6 — CID 25009835

IUPAC[(2R,4E,6E,10S,11S,12E,18E)-11-hydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
SMILESCC(C)=CC(=O)N/C=C/C(C)=C/[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@@H](O)/C=C/CCCC/C=C/C(=O)O1
InChIInChI=1S/C33H48N2O6/c1-24(2)21-31(37)35-20-19-26(4)22-27(5)30-23-25(3)15-11-10-13-17-29(41-33(34)39)28(36)16-12-8-6-7-9-14-18-32(38)40-30/h10-12,14-16,18-22,27-30,36H,6-9,13,17,23H2,1-5H3,(H2,34,39)(H,35,37)/b11-10+,16-12+,18-14+,20-19+,25-15+,26-22+/t27-,28+,29+,30-/m1/s1
InChIKeyAYSIZIGMMMNRHD-RQMMONFVSA-N
MW568.76 g/mol
LogP6.26
Rot. Bonds6

About [(2R,4E,6E,10S,11S,12E,18E)-11-hydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate

[(2R,4E,6E,10S,11S,12E,18E)-11-hydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate (PubChem CID 25009835) has the molecular formula C33H48N2O6 and a molecular weight of 568.76 g/mol. Its IUPAC name is [(2R,4E,6E,10S,11S,12E,18E)-11-hydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate.

Molecular Properties

Compound Name[(2R,4E,6E,10S,11S,12E,18E)-11-hydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
PubChem CID25009835
Molecular FormulaC33H48N2O6
Molecular Weight568.76 g/mol
Exact Mass568.35
IUPAC Name[(2R,4E,6E,10S,11S,12E,18E)-11-hydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
SMILESCC(C)=CC(=O)N/C=C/C(C)=C/[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@@H](O)/C=C/CCCC/C=C/C(=O)O1
InChIInChI=1S/C33H48N2O6/c1-24(2)21-31(37)35-20-19-26(4)22-27(5)30-23-25(3)15-11-10-13-17-29(41-33(34)39)28(36)16-12-8-6-7-9-14-18-32(38)40-30/h10-12,14-16,18-22,27-30,36H,6-9,13,17,23H2,1-5H3,(H2,34,39)(H,35,37)/b11-10+,16-12+,18-14+,20-19+,25-15+,26-22+/t27-,28+,29+,30-/m1/s1
InChIKeyAYSIZIGMMMNRHD-RQMMONFVSA-N
XLogP6.26
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R,4E,6E,10S,11S,12E,18E)-11-hydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4E,6E,10S,11S,12E,18E)-11-hydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?
The IUPAC name of [(2R,4E,6E,10S,11S,12E,18E)-11-hydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate (CID 25009835) is [(2R,4E,6E,10S,11S,12E,18E)-11-hydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate.
What is the SMILES notation for [(2R,4E,6E,10S,11S,12E,18E)-11-hydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?
The canonical SMILES for [(2R,4E,6E,10S,11S,12E,18E)-11-hydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate is CC(C)=CC(=O)N/C=C/C(C)=C/[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@@H](O)/C=C/CCCC/C=C/C(=O)O1.
What is the InChIKey of [(2R,4E,6E,10S,11S,12E,18E)-11-hydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?
The InChIKey is AYSIZIGMMMNRHD-RQMMONFVSA-N. The full InChI is InChI=1S/C33H48N2O6/c1-24(2)21-31(37)35-20-19-26(4)22-27(5)30-23-25(3)15-11-10-13-17-29(41-33(34)39)28(36)16-12-8-6-7-9-14-18-32(38)40-30/h10-12,14-16,18-22,27-30,36H,6-9,13,17,23H2,1-5H3,(H2,34,39)(H,35,37)/b11-10+,16-12+,18-14+,20-19+,25-15+,26-22+/t27-,28+,29+,30-/m1/s1.
What are the key properties of [(2R,4E,6E,10S,11S,12E,18E)-11-hydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?
[(2R,4E,6E,10S,11S,12E,18E)-11-hydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate has a molecular weight of 568.76 g/mol, XLogP of 6.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4E,6E,10S,11S,12E,18E)-11-hydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate is sourced from PubChem (CID 25009835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).